MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02269035

Type: Neutral
Formula: C₁₆H₃₁N

SMILES:

N(CCCCC1CCCCC1)C1CCCCC1

InChI:

InChI=1/C16H31N/c1-3-9-15(10-4-1)11-7-8-14-17-16-12-5-2-6-13-16/h15-17H,1-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.04508 kcal/mol

Physical Properties
Molecular Weight: 237.431 g/mol	logS: -4.8621	SlogP: 4.6593	Reactive groups: 0

Topological Properties
Globularity: 0.0343037	Sterimol/B1: 3.02956	Sterimol/B2: 3.28971	Sterimol/B3: 3.31789
Sterimol/B4: 4.61837	Sterimol/L: 17.5298

Surface and Volume Properties
Accessible surface: 543.587	Positive charged surface: 455.046	Negative charged surface: 88.541	Volume: 283.75
Hydrophobic surface: 529.535	Hydrophilic surface: 14.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02269036
NCID-ZINC01621078